4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

C16H16ClF3N2O5S — CID 130205073

IUPAC4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(COCC(F)(F)F)c1Cl
InChIInChI=1S/C16H16ClF3N2O5S/c1-8-12(15(24)22(2)21-8)14(23)9-4-5-11(28(3,25)26)10(13(9)17)6-27-7-16(18,19)20/h4-5,21H,6-7H2,1-3H3
InChIKeyRQXDDKUAXCRGFO-UHFFFAOYSA-N
MW440.83 g/mol
LogP2.39
Rot. Bonds6

About 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 130205073) has the molecular formula C16H16ClF3N2O5S and a molecular weight of 440.83 g/mol. Its IUPAC name is 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID130205073
Molecular FormulaC16H16ClF3N2O5S
Molecular Weight440.83 g/mol
Exact Mass440.04
IUPAC Name4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(COCC(F)(F)F)c1Cl
InChIInChI=1S/C16H16ClF3N2O5S/c1-8-12(15(24)22(2)21-8)14(23)9-4-5-11(28(3,25)26)10(13(9)17)6-27-7-16(18,19)20/h4-5,21H,6-7H2,1-3H3
InChIKeyRQXDDKUAXCRGFO-UHFFFAOYSA-N
XLogP2.39
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.83
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 130205073) is 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(S(C)(=O)=O)c(COCC(F)(F)F)c1Cl.
What is the InChIKey of 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is RQXDDKUAXCRGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2O5S/c1-8-12(15(24)22(2)21-8)14(23)9-4-5-11(28(3,25)26)10(13(9)17)6-27-7-16(18,19)20/h4-5,21H,6-7H2,1-3H3.
What are the key properties of 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 440.83 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 130205073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).